NP-MRD: Showing NP-Card for [(1s,3s,10ar)-4a-{[(1r,3r,10as)-3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]disulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-3-yl]acetic acid (NP0183910)

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Record Information

Version

2.0

Created at

2022-09-03 22:54:18 UTC

Updated at

2022-09-03 22:54:18 UTC

NP-MRD ID

NP0183910

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1s,3s,10ar)-4a-{[(1r,3r,10as)-3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]disulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-3-yl]acetic acid

Description

2-[(1S,3S,10aR)-4a-{[(1R,3R,10aS)-3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-4a-yl]disulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-3-yl]acetic acid belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety. Based on a literature review very few articles have been published on 2-[(1S,3S,10aR)-4a-{[(1R,3R,10aS)-3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-4a-yl]disulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-3-yl]acetic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042200542D          

 52 57  0  0  1  0            999 V2000
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
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 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 15 38  1  0  0  0  0
 38 39  2  0  0  0  0
 12 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
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 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 42 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
  4 51  1  0  0  0  0
 12 51  1  0  0  0  0
 51 52  1  6  0  0  0
M  END

     RDKit          3D

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 51 12  1  0
 42 48  1  0
 31 37  1  0
 40 12  1  0
 26 78  1  0
 26 79  1  0
 26 80  1  0
 25 76  1  0
 25 77  1  0
 24 74  1  0
 24 75  1  0
 23 73  1  1
 17 69  1  6
 18 70  1  0
 18 71  1  0
 21 72  1  0
 16 67  1  0
 16 68  1  0
 11 65  1  0
 11 66  1  0
  6 61  1  1
  7 62  1  0
  7 63  1  0
 10 64  1  0
  4 60  1  1
  3 58  1  0
  3 59  1  0
  2 56  1  0
  2 57  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
 52 90  1  0
 47 89  1  0
 45 88  1  0
 44 87  1  0
 43 86  1  0
 36 85  1  0
 35 84  1  0
 34 83  1  0
 33 82  1  0
 28 81  1  0
M  END


  Mrv1652309042200542D          

 52 57  0  0  1  0            999 V2000
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 15 38  1  0  0  0  0
 38 39  2  0  0  0  0
 12 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 42 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
  4 51  1  0  0  0  0
 12 51  1  0  0  0  0
 51 52  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0183910

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC[C@H]1O[C@H](CC(O)=O)CC2(SSC34C[C@H](CC(O)=O)O[C@@H](CCC)[C@@]3(O)C(=O)C3=C(O)C=CC=C3C4=O)C(=O)C3=CC=CC(O)=C3C(=O)[C@@]12O

> <INCHI_IDENTIFIER>
InChI=1S/C36H38O14S2/c1-3-7-23-35(47)31(45)27-19(9-5-11-21(27)37)29(43)33(35,15-17(49-23)13-25(39)40)51-52-34-16-18(14-26(41)42)50-24(8-4-2)36(34,48)32(46)28-20(30(34)44)10-6-12-22(28)38/h5-6,9-12,17-18,23-24,37-38,47-48H,3-4,7-8,13-16H2,1-2H3,(H,39,40)(H,41,42)/t17-,18+,23-,24+,33?,34?,35+,36-

> <INCHI_KEY>
DRDKNATUDGQXGL-UNSFVVMRSA-N

> <FORMULA>
C36H38O14S2

> <MOLECULAR_WEIGHT>
758.81

> <EXACT_MASS>
758.170298252

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
74.30242083285518

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,3S,10aR)-4a-{[(1R,3R,10aS)-3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-4a-yl]disulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-3-yl]acetic acid

> <JCHEM_LOGP>
4.641807238666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.732839478649254

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1307993603411117

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4800768956679375

> <JCHEM_POLAR_SURFACE_AREA>
242.25999999999996

> <JCHEM_REFRACTIVITY>
185.73339999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,3S,10aR)-4a-{[(1R,3R,10aS)-3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H-naphtho[2,3-c]pyran-4a-yl]disulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H-naphtho[2,3-c]pyran-3-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0       9.336  -2.310   0.000  0.00  0.00           S+0
HETATM   14  S   UNK     0       8.002  -3.080   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.337  -6.160   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      14.670  -3.850   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.669  -6.160   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.001  -8.470   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      13.337   3.080   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      10.669   3.080   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   51                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13   40   51                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   27   38                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   23   15   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   37                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   31   38                                                  
CONECT   38   37   15   39                                                  
CONECT   39   38                                                            
CONECT   40   12   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   42   49                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49    4   12   52                                             
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Value	Source
2-[(1S,3S,10AR)-4a-{[(1R,3R,10as)-3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-4a-yl]disulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-3-yl]acetate	Generator
2-[(1S,3S,10AR)-4a-{[(1R,3R,10as)-3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-4a-yl]disulphanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-3-yl]acetate	Generator
2-[(1S,3S,10AR)-4a-{[(1R,3R,10as)-3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-4a-yl]disulphanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-3-yl]acetic acid	Generator

Chemical Formula

C₃₆H₃₈O₁₄S₂

Average Mass

758.8100 Da

Monoisotopic Mass

758.17030 Da

IUPAC Name

Traditional Name

[(1S,3S,10aR)-4a-{[(1R,3R,10aS)-3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H-naphtho[2,3-c]pyran-4a-yl]disulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H-naphtho[2,3-c]pyran-3-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CCC[C@H]1O[C@H](CC(O)=O)CC2(SSC34C[C@H](CC(O)=O)O[C@@H](CCC)[C@@]3(O)C(=O)C3=C(O)C=CC=C3C4=O)C(=O)C3=CC=CC(O)=C3C(=O)[C@@]12O

InChI Identifier

InChI=1S/C36H38O14S2/c1-3-7-23-35(47)31(45)27-19(9-5-11-21(27)37)29(43)33(35,15-17(49-23)13-25(39)40)51-52-34-16-18(14-26(41)42)50-24(8-4-2)36(34,48)32(46)28-20(30(34)44)10-6-12-22(28)38/h5-6,9-12,17-18,23-24,37-38,47-48H,3-4,7-8,13-16H2,1-2H3,(H,39,40)(H,41,42)/t17-,18+,23-,24+,33?,34?,35+,36-

InChI Key

DRDKNATUDGQXGL-UNSFVVMRSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Naphthopyranones

Direct Parent

Naphthopyranone glycosides

Alternative Parents

Substituents

Naphthopyranone glycoside
Naphthoquinone
C-glycosyl compound
Glycosyl compound
Naphthalene
Tetralin
Quinone
Aryl ketone
Aryl alkyl ketone
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Dicarboxylic acid or derivatives
Pyran
Oxane
Vinylogous acid
Tertiary alcohol
Dialkyldisulfide
Ketone
Organic disulfide
Sulfenyl compound
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Alcohol
Carbonyl group
Organosulfur compound
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.64	ChemAxon
pKa (Strongest Acidic)	3.13	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	242.26 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	185.73 m³·mol⁻¹	ChemAxon
Polarizability	74.3 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30824496

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73352161

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1s,3s,10ar)-4a-{[(1r,3r,10as)-3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]disulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-3-yl]acetic acid (NP0183910)

MOL for NP0183910 ([(1s,3s,10ar)-4a-{[(1r,3r,10as)-3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]disulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-3-yl]acetic acid)

3D MOL for NP0183910 ([(1s,3s,10ar)-4a-{[(1r,3r,10as)-3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]disulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-3-yl]acetic acid)

3D SDF for NP0183910 ([(1s,3s,10ar)-4a-{[(1r,3r,10as)-3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]disulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-3-yl]acetic acid)

3D-SDF for NP0183910 ([(1s,3s,10ar)-4a-{[(1r,3r,10as)-3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]disulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-3-yl]acetic acid)

PDB for NP0183910 ([(1s,3s,10ar)-4a-{[(1r,3r,10as)-3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]disulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-3-yl]acetic acid)

3D PDB for NP0183910 ([(1s,3s,10ar)-4a-{[(1r,3r,10as)-3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]disulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-3-yl]acetic acid)

SMILES for NP0183910 ([(1s,3s,10ar)-4a-{[(1r,3r,10as)-3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]disulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-3-yl]acetic acid)

INCHI for NP0183910 ([(1s,3s,10ar)-4a-{[(1r,3r,10as)-3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]disulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-3-yl]acetic acid)

Structure for NP0183910 ([(1s,3s,10ar)-4a-{[(1r,3r,10as)-3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]disulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-3-yl]acetic acid)

3D Structure for NP0183910 ([(1s,3s,10ar)-4a-{[(1r,3r,10as)-3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]disulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-3-yl]acetic acid)